Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session A32: Gas Phase Clusters - Experiment and Theory in Concert (A): Metal-oxide ClustersFocus
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Sponsoring Units: DCP Chair: Joachim Sauer, Humboldt University of Berlin Room: BCEC 204A |
Monday, March 4, 2019 8:00AM - 8:36AM |
A32.00001: Catalytic CO oxidation by gas phase atomic clusters Invited Speaker: Sheng-Gui He Oxidation of carbon monoxide (CO) into CO2 is a major solution to removal of CO in air purification and this oxidation process also serves as a prototypical reaction in heterogeneous catalysis. Atomic clusters are ideal models of active sites in condensed phase systems and the elementary and catalytic oxidations of CO by gas phase metal clusters are being actively studied. I will report our recent research progress on catalytic CO oxidation by hetero-nuclear metal oxide clusters including M-Al-O, M-Ti-O, and M-V-O (M=Au, Pt, Cu, Ni, or others) species in the gas phase. The hetero-nuclear metal oxide clusters are generally more catalytic than their homo-nuclear counterparts. The electronic origins such as electro-negativity ladder effect have been proposed to account for the enhanced catalytic reactivity in the oxidation of CO by O2. |
Monday, March 4, 2019 8:36AM - 9:12AM |
A32.00002: Computational studies of the properties and reactions of metal oxide clusters Invited Speaker: David Dixon Modern computational chemistry methods on advanced computer architectures are now capable of predicting the properties of metal oxide clusters including their reactivity with enough reliability to provide useful information, for example for catalytic reactions. Benchmarks of electronic structure methods for metal oxides will be described. Coupled cluster CCSD(T) theory has been used to provide benchmark values for the reactivity of metal oxide clusters including normalized clustering energies, Lewis acidities from fluoride affinities, and electron affinities for redox. The reactions of alcohols as models for biomass, the splitting of water, and splitting of hydrogen on transition metal oxide clusters will be described. Correlations with quantities such as Lewis and Brönsted acidities and redox properties will be described. New approaches for predicting the growth of nanoparticles of metal oxides will also be described. |
Monday, March 4, 2019 9:12AM - 9:48AM |
A32.00003: Nanoparticles versus bulk materials: dramatic changes of ZrO2 properties by nanostructuring Gianfranco Pacchioni Materials in form of nanoparticles or clusters exhibit rather different properties compared to their bulk counterparts. This has been widely shown in the case of metals. Much less is known in the field of oxides. Here we report the results of first principles calculations on nanoparticles of ZrO2 containing from a few tens to a few hundred of atoms. Zirconia is widely used in many technological applications for its wide gap, non-reducibility, low defects concentration, non-magnetic behaviour. We demonstrate that ZrO2 in form of stoichiometric nanoparticles exhibits completely different properties: it becomes easily reducible (by oxygen removal or H2 treatment), highly reactive (with charge transfer to supported metal species) and it turns from a non-magnetic material to a stable ferromagnet at room temperature. These results show the importance of preparing traditional materials in form of nm size particles to obtain new and unprecedented physical properties. |
Monday, March 4, 2019 9:48AM - 10:24AM |
A32.00004: Recent advances in THz/far-IR vibrational spectroscopy, synergy DFT-MD simulations and experiments Invited Speaker: Marie-Pierre Gaigeot We will present our most recent combined experimental (with the group of Dr A.M. Rijs, FELIX laboratory, Univ Nijmegen, The Netherlands ; IR-UV ion dip IR spectroscopy) and theoretical investigations (our group at Univ Evry, Univ Paris-Saclay, France) in the 100-800 cm-1 far-IR/THz vibrational domain for a series of Peptides, Phenol derivatives, beta-sheet Peptides. Finite temperature DFT-MD trajectories are employed in order to calculate anharmonic vibrational spectra of gas phase molecules and clusters. |
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